ChemSpider 2D Image | (1R,5S,8E)-8-(3,4-Dichlorobenzylidene)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one | C22H21Cl2NO2

(1R,5S,8E)-8-(3,4-Dichlorobenzylidene)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one

  • Molecular FormulaC22H21Cl2NO2
  • Average mass402.314 Da
  • Monoisotopic mass401.094940 Da
  • ChemSpider ID34945782

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,5S,8E)-8-(3,4-Dichlorbenzyliden)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-on [German] [ACD/IUPAC Name]
(1R,5S,8E)-8-(3,4-Dichlorobenzylidene)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one [ACD/IUPAC Name]
(1R,5S,8E)-8-(3,4-Dichlorobenzylidène)-5-(3-hydroxyphényl)-2-méthyl-2-azabicyclo[3.3.1]nonan-7-one [French] [ACD/IUPAC Name]
2-Azabicyclo[3.3.1]nonan-7-one, 8-[(3,4-dichlorophenyl)methylene]-5-(3-hydroxyphenyl)-2-methyl-, (1R,5S,8E)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 590.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 310.9±30.1 °C
Index of Refraction: 1.662
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 43.38
ACD/KOC (pH 5.5): 184.18
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1106.02
ACD/KOC (pH 7.4): 4695.88
Polar Surface Area: 41 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 297.3±3.0 cm3

Click to predict properties on the Chemicalize site


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